Hydrogen storage of calcium atoms adsorbed on graphene : First-principles plane wave calculations

By C. Ataca, E. Aktürk, S. Ciraci. 2009

310 citations recorded by the source corpus.

Based on first-principles plane wave calculations, we showed that Ca adsorbed on graphene can serve as a high-capacity hydrogen storage medium, which can be recycled by operations at room temperature. Ca is chemisorbed by donating part of its $4s$ charge to the empty ${\ensuremath{\pi}}^{\ensuremath{\ast}}$ band of graphene. At the end the adsorbed Ca atom becomes positively charged and the semimetallic graphene changes into a metallic state. While each of the adsorbed Ca atoms forming the $(4\ifmmode\times\else\texttimes\fi{}4)$ pattern on the graphene can absorb up to five ${\text{H}}_{2}$ molecules, hydrogen storage capacity can be increased to $8.4\text{ }\text{wt}\text{ }%$ by adsorbing Ca to both sides of graphene and by increasing the coverage to form the $(2\ifmmode\times\else\texttimes\fi{}2)$ pattern. Clustering of Ca atoms is hindered by the repulsive Coulomb interaction between charged Ca atoms.

Subfields: Electrical and Electronic Engineering, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/8e0709359e659e7ad6c6a154c422fd1737e8777b

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In Electrical and Electronic Engineering

1. E. Beheshti
2. Alireza Nojeh
3. Peyman Servati

In Materials Chemistry

1. E. Beheshti
2. Alireza Nojeh
3. Peyman Servati

Citations in the corpus

• A first-principles study of calcium-decorated, boron-doped graphene for high capacity hydrogen storage (2011, methodology): “Our calculated energies and relaxed structures are in good agreement with the earlier results obtained by plane-wave calculations [24].”